(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507610
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H32N6/c1-14(2)6-17-7-18(24-23-17)10-26-9-16-4-5-19(26)11-25(8-16)12-20-15(3)21-13-22-20/h7,13-14,16,19H,4-6,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16-,19+/m0/s1
• InChIKey: VMLORFRTFVYYDO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.878841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3599404
• LogD (pH = 7.4): 1.1130576
• Log P: 1.8285501
• 摩尔折射率: 106.4971 cm^3
• 极化性: 40.764114 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.17
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6